data_muco3 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C10 H30 Co4 Ga6 N4 O41 P10' _chemical_formula_weight 1826.12 _chemical_melting_point ? _chemical_compound_source ? _publ_section_title ; Synthesis and crystal structure of IM-6, a new open framework cobalt-gallium phosphate with 10- and 12-membered pore openings ; loop_ _publ_author_name 'L. Josien A. Simon-Masseron V. Gramlich J. Patarin L. Rouleau' _journal_name_full 'Chem. Eur. J. 2003, 9, 856' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.848(20) _cell_length_b 12.470(32) _cell_length_c 12.603(28) _cell_angle_alpha 63.47(16) _cell_angle_beta 74.56(16) _cell_angle_gamma 76.03(17) _cell_volume 1321.2(52) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 16 _cell_measurement_theta_min 20 _cell_measurement_theta_max 25 _exptl_crystal_description 'prism' _exptl_crystal_colour blue _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.295 _exptl_crystal_density_method ? _exptl_crystal_F_000 890 _exptl_absorpt_coefficient_mu 16.773 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'PICKER 4-circle Stoe upgrade' _diffrn_measurement_method ' \w scans' _diffrn_standards_number 1 _diffrn_standards_interval_count 120 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 2717 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0848 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.99 _diffrn_reflns_theta_max 49.95 _reflns_number_total 2717 _reflns_number_observed 1716 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'PICKER STOE DIF4' _computing_cell_refinement 'STOE DIF4' _computing_data_reduction 'STOE REDU4' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics SHELXLTL-Plus _computing_publication_material SHELXL-93 _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+13.0469P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2717 _refine_ls_number_parameters 349 _refine_ls_number_restraints 79 _refine_ls_R_factor_all 0.1169 _refine_ls_R_factor_obs 0.0629 _refine_ls_wR_factor_all 0.1872 _refine_ls_wR_factor_obs 0.1535 _refine_ls_goodness_of_fit_all 1.001 _refine_ls_goodness_of_fit_obs 1.073 _refine_ls_restrained_S_all 0.995 _refine_ls_restrained_S_obs 1.060 _refine_ls_shift/esd_max 0.004 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ga1 Ga 0.2002(2) 0.8825(2) 0.5181(2) 0.0243(12) Uani 0.62(6) d P . Ga5 Ga -0.5314(2) 0.4645(2) 0.6900(2) 0.0216(12) Uani 0.54(6) d P . Ga2 Ga -0.0973(2) 0.5986(2) 0.8377(2) 0.0230(12) Uani 0.59(6) d P . Ga4 Ga -0.6079(2) 0.6602(2) 0.9031(2) 0.0252(12) Uani 0.50(6) d P . Ga3 Ga -0.3669(2) 0.8380(2) 0.4940(2) 0.0329(13) Uani 0.47(6) d P . Co1 Co 0.2002(2) 0.8825(2) 0.5181(2) 0.0243(12) Uani 0.38(7) d P . Co5 Co -0.5314(2) 0.4645(2) 0.6900(2) 0.0216(12) Uani 0.46(7) d P . Co2 Co -0.0973(2) 0.5986(2) 0.8377(2) 0.0230(12) Uani 0.41(7) d P . Co4 Co -0.6079(2) 0.6602(2) 0.9031(2) 0.0252(12) Uani 0.50(7) d P . Co3 Co -0.3669(2) 0.8380(2) 0.4940(2) 0.0329(13) Uani 0.53(7) d P . P4 P -0.5482(4) 0.6979(4) 0.4512(4) 0.0267(11) Uani 1 d . . P1 P -0.1157(4) 0.8306(4) 0.5996(4) 0.0273(12) Uani 1 d . . P2 P -0.6384(5) 0.8968(4) 0.6851(4) 0.0323(12) Uani 1 d . . P3 P -0.3387(5) 0.4913(4) 0.8294(4) 0.0293(12) Uani 1 d . . P5 P -0.7898(4) 0.4894(4) 0.8831(4) 0.0250(11) Uani 1 d . . O13 O -0.6347(13) 0.8278(10) 0.8211(9) 0.039(3) Uani 1 d . . O19 O -0.6063(12) 0.5941(10) 0.5630(10) 0.039(3) Uani 1 d . . O8 O -0.1814(12) 0.5034(10) 0.8007(10) 0.037(3) Uani 1 d . . O14 O -0.7435(13) 0.5947(11) 0.8841(11) 0.047(3) Uani 1 d . . O4 O 0.0390(13) 0.8219(13) 0.5361(12) 0.057(4) Uani 1 d . . O7 O -0.1274(14) 0.7579(10) 0.7355(10) 0.048(3) Uani 1 d . . O15 O -0.4217(13) 0.5936(11) 0.8629(12) 0.053(4) Uani 1 d . . O6 O 0.0911(11) 0.5329(12) 0.8111(10) 0.044(3) Uani 1 d . . O16 O -0.6344(13) 0.6299(10) 1.0660(10) 0.043(3) Uani 1 d . . O20 O -0.3738(12) 0.4928(13) 0.7187(10) 0.053(4) Uani 1 d . . O1 O 0.3451(12) 0.8111(11) 0.4331(11) 0.046(3) Uani 1 d . . O18 O -0.6682(12) 0.4180(10) 0.8274(9) 0.038(3) Uani 1 d . . O12 O -0.4088(12) 0.7193(10) 0.4619(12) 0.051(4) Uani 1 d . . O3 O 0.1829(17) 1.0448(11) 0.4142(11) 0.065(4) Uani 1 d . . O2 O 0.2370(15) 0.8668(12) 0.6599(10) 0.055(4) Uani 1 d . . O11 O -0.5022(16) 0.8581(15) 0.6154(12) 0.081(5) Uani 1 d . . O10 O -0.3418(15) 0.9705(11) 0.3449(11) 0.055(4) Uani 1 d . . O9 O -0.1928(12) 0.7770(11) 0.5472(10) 0.046(3) Uani 1 d . . O5 O -0.1569(12) 0.5990(10) 0.9894(9) 0.042(3) Uani 1 d . . O17 O -0.4698(18) 0.3316(12) 0.6581(12) 0.075(5) Uani 1 d . . C2 C -0.0713(34) 0.3993(23) 0.5400(30) 0.158(13) Uani 1 d DU . C3 C -0.1217(22) 0.5207(32) 0.4477(28) 0.142(13) Uani 1 d DU . N1 N -0.0033(34) 0.4163(23) 0.6218(15) 0.214(16) Uani 1 d DU . C4 C 0.0444(63) 0.2934(36) 0.7121(32) 0.167(32) Uani 0.50 d PDU . N4' N -0.4916(81) 1.0226(101) 0.9010(92) 0.382(52) Uiso 0.50 d PDU . C5' C -0.4157(104) 1.0729(94) 0.9531(118) 0.368(54) Uiso 0.50 d PDU . C3' C -0.4390(90) 0.8896(94) 0.9444(103) 0.339(50) Uiso 0.50 d PDU . C6' C -0.2606(96) 1.0579(65) 0.8991(111) 0.410(51) Uiso 0.50 d PDU . C2' C -0.2848(90) 0.8788(85) 0.8866(97) 0.318(47) Uiso 0.50 d PDU . N1' N -0.2102(79) 0.9243(66) 0.9441(62) 0.372(44) Uiso 0.50 d PDU . C7' C -0.0545(76) 0.9075(89) 0.8945(87) 0.220(41) Uiso 0.50 d PDU . O1W O -0.3969(171) 0.9397(163) 1.0143(154) 0.488(97) Uiso 0.50 d P . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.025(2) 0.022(2) 0.025(2) -0.0049(11) -0.0129(10) -0.0007(10) Ga5 0.026(2) 0.025(2) 0.016(2) -0.0068(11) -0.0093(10) -0.0032(10) Ga2 0.025(2) 0.026(2) 0.016(2) -0.0021(11) -0.0094(10) -0.0057(10) Ga4 0.028(2) 0.020(2) 0.022(2) -0.0014(11) -0.0112(10) -0.0028(10) Ga3 0.033(2) 0.032(2) 0.029(2) -0.0004(12) -0.0159(12) -0.0101(11) Co1 0.025(2) 0.022(2) 0.025(2) -0.0049(11) -0.0129(10) -0.0007(10) Co5 0.026(2) 0.025(2) 0.016(2) -0.0068(11) -0.0093(10) -0.0032(10) Co2 0.025(2) 0.026(2) 0.016(2) -0.0021(11) -0.0094(10) -0.0057(10) Co4 0.028(2) 0.020(2) 0.022(2) -0.0014(11) -0.0112(10) -0.0028(10) Co3 0.033(2) 0.032(2) 0.029(2) -0.0004(12) -0.0159(12) -0.0101(11) P4 0.028(3) 0.028(3) 0.025(3) -0.010(2) -0.011(2) -0.001(2) P1 0.030(3) 0.023(3) 0.026(3) -0.001(2) -0.014(2) -0.007(2) P2 0.048(3) 0.027(3) 0.020(3) -0.005(2) -0.012(2) -0.006(2) P3 0.029(3) 0.032(3) 0.027(3) -0.004(2) -0.017(2) -0.007(2) P5 0.025(3) 0.033(3) 0.018(2) -0.008(2) -0.009(2) -0.006(2) O13 0.067(9) 0.032(7) 0.017(6) 0.000(6) -0.020(6) -0.009(6) O19 0.040(7) 0.033(7) 0.038(7) 0.001(6) -0.027(6) -0.001(6) O8 0.035(7) 0.036(7) 0.041(7) -0.018(6) -0.013(6) 0.000(6) O14 0.056(9) 0.041(8) 0.057(9) -0.023(7) -0.028(7) -0.006(6) O4 0.043(8) 0.082(10) 0.061(9) -0.040(8) 0.001(7) -0.023(7) O7 0.075(9) 0.027(7) 0.027(7) 0.005(6) -0.018(6) -0.002(6) O15 0.044(8) 0.046(9) 0.066(9) -0.024(7) -0.010(7) 0.000(7) O6 0.018(7) 0.080(10) 0.036(7) -0.028(7) -0.006(6) -0.001(6) O16 0.056(8) 0.039(8) 0.038(7) -0.010(6) -0.010(6) -0.023(6) O20 0.040(8) 0.103(12) 0.020(7) -0.023(7) 0.006(6) -0.035(7) O1 0.036(8) 0.043(8) 0.058(9) -0.021(7) -0.026(6) 0.015(6) O18 0.045(8) 0.033(7) 0.024(7) -0.004(6) 0.001(6) -0.006(6) O12 0.029(7) 0.035(8) 0.063(9) 0.009(7) -0.014(6) -0.011(6) O3 0.121(13) 0.020(7) 0.041(8) -0.003(6) -0.024(8) 0.003(8) O2 0.089(11) 0.060(9) 0.029(7) -0.003(7) -0.033(7) -0.039(8) O11 0.076(11) 0.103(13) 0.045(9) -0.029(9) -0.007(8) 0.015(9) O10 0.093(11) 0.032(8) 0.042(8) -0.004(7) -0.027(7) -0.018(7) O9 0.037(8) 0.067(9) 0.044(8) -0.017(7) -0.015(6) -0.028(7) O5 0.057(8) 0.044(8) 0.012(6) -0.005(6) -0.004(6) -0.004(6) O17 0.133(14) 0.047(9) 0.036(8) -0.022(7) -0.016(9) 0.013(9) C2 0.175(28) 0.172(28) 0.200(32) -0.124(24) -0.011(23) -0.083(23) C3 0.098(23) 0.214(35) 0.176(33) -0.138(29) -0.054(22) 0.021(24) N1 0.203(33) 0.219(32) 0.157(30) -0.030(26) -0.033(25) -0.011(27) C4 0.182(56) 0.116(48) 0.068(38) 0.020(35) 0.013(38) 0.059(43) _refine_diff_density_max 0.925 _refine_diff_density_min -0.975 _refine_diff_density_rms 0.206